qmcblip.champio module

Functions and classes for CHAMP I/O.

class qmcblip.champio.Settings(*, general: qmcblip.champio.Settings.General, molecule: pathlib.Path, basis_num_info: pydantic.types.FilePath, determinants: pydantic.types.FilePath, orbitals: pydantic.types.FilePath, jastrow: pydantic.types.FilePath, jastrow_der: pydantic.types.FilePath, symmetry: pydantic.types.FilePath = None, ase: qmcblip.champio.Settings.Ase = Ase(iase=1, iforce_analy=0, node_cutoff=1, enode_cutoff=0.05), electrons: qmcblip.champio.Settings.Electrons, optwf: qmcblip.champio.Settings.Optwf = Optwf(ioptwf=1, ioptci=1, ioptjas=1, ioptorb=1, nextorb=100, no_active=1, nopt_iter=1, isample_cmat=0, energy_tol=0.0), pseudo: qmcblip.champio.Settings.Pseudo = Pseudo(nloc=4, nquad=6), blocking_vmc: qmcblip.champio.Settings.BlockingVmc = BlockingVmc(vmc_nstep=20, vmc_nblk=400, vmc_nblkeq=1, vmc_nconf_new=0), **extra_data: Any)[source]

Bases: pydantic.main.BaseModel

Data class containing CHAMP configuration.

This class can hold the neccessery configuration to run CHAMP.

class General(*, title: str, pool: pydantic.types.DirectoryPath = PosixPath('pool'), basis: str, pseudopot: str = None, mode: str = 'vmc_one_mpi1', seed: int = 1837465927472523, eunit: str = 'Hartrees', **extra_data: Any)[source]

Bases: pydantic.main.BaseModel

General module class.

title: str

title of the simulation.

Type: str

pool: pydantic.types.DirectoryPath

location of the pool directory.

Type: path, optional

basis: str

basis to use (located in pool).

Type: str

pseudopot: Optional[str]

pseudopotential to use.

Type: str, optional

mode: str

QMC mode.

Type: str, optional

seed: int

seed for CHAMP.

Type: int, optional

eunit: str

energy units.

Type: str, optional

class Ase(*, iase: int = 1, iforce_analy: int = 0, node_cutoff: int = 1, enode_cutoff: float = 0.05, **extra_data: Any)[source]

Bases: pydantic.main.BaseModel

ASE module class.

iase: int

iforce_analy: int

node_cutoff: int

enode_cutoff: float

class Electrons(*, nup: int, nelec: int, **extra_data: Any)[source]

Bases: pydantic.main.BaseModel

Electrons module class.

nup: int

amount of electrons with upspin.

Type: int

nelec: int

total amount of electrons.

Type: int

class Optwf(*, ioptwf: int = 1, ioptci: int = 1, ioptjas: int = 1, ioptorb: int = 1, nextorb: int = 100, no_active: int = 1, nopt_iter: int = 1, isample_cmat: int = 0, energy_tol: float = 0.0, **extra_data: Any)[source]

Bases: pydantic.main.BaseModel

Wavefunction optimization module class.

ioptwf: int

ioptci: int

ioptjas: int

ioptorb: int

nextorb: int

no_active: int

nopt_iter: int

isample_cmat: int

energy_tol: float

class BlockingVmc(*, vmc_nstep: int = 20, vmc_nblk: int = 400, vmc_nblkeq: int = 1, vmc_nconf_new: int = 0, **extra_data: Any)[source]

Bases: pydantic.main.BaseModel

VMC module class.

vmc_nstep: int

vmc_nblk: int

vmc_nblkeq: int

vmc_nconf_new: int

class Pseudo(*, nloc: int = 4, nquad: int = 6, **extra_data: Any)[source]

Bases: pydantic.main.BaseModel

Pseudopotential module class.

nloc: int

nquad: int

general: qmcblip.champio.Settings.General

molecule: pathlib.Path

path to molecule geometry.

Type: path

basis_num_info: pydantic.types.FilePath

path to basis info.

Type: path

determinants: pydantic.types.FilePath

path to the determinants file.

Type: path

orbitals: pydantic.types.FilePath

path to the orbitals file.

Type: path

jastrow: pydantic.types.FilePath

path to the jastrow file.

Type: path

jastrow_der: pydantic.types.FilePath

path to the jastrow derivatives file.

Type: path

symmetry: Optional[pydantic.types.FilePath]

path to the symmetry file.

Type: optional

ase: qmcblip.champio.Settings.Ase

electrons: qmcblip.champio.Settings.Electrons

optwf: qmcblip.champio.Settings.Optwf

pseudo: qmcblip.champio.Settings.Pseudo

blocking_vmc: qmcblip.champio.Settings.BlockingVmc

write(filename='vmc.inp')[source]

Write a this dataclass containing the CHAMP configuration to an input file.

Parameters: filename (str, optional) – input file to write to.

classmethod read(filename: Union[str, pathlib.Path]) → pydantic.main.BaseModel[source]

Read the CHAMP input file and convert it to a dictionary format

Parameters: filename (str, optional) – file of the input file to read and write to.
Returns: Settings object containing CHAMP configuration.
Return type: Settings

use_opt_wf()[source]: Function to replace the orbitals, determinants and jastrow with the optimized files.

todict()[source]

Return a dictionary of the class.

Returns: json dictionary.
Return type: str

qmcblip.champio.cleanup(*args)[source]

Remove files created by CHAMP.

This function can cleanup the directory of the simulation. Add files as arguments to include (if not in default list) or exclude (if in default list) files.

Parameters: *args – filesnames to include (if not in default list) or exclude (if in default list).